methyl N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}carbamate

• ChemBase ID: 116148
• Molecular Formular: C8H11N3O2S
• Molecular Mass: 213.25684
• Monoisotopic Mass: 213.05719761
• SMILES: c1(nc2c(s1)CNCC2)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nc2c(s1)CNCC2
• InChI: InChI=1S/C8H11N3O2S/c1-13-8(12)11-7-10-5-2-3-9-4-6(5)14-7/h9H,2-4H2,1H3,(H,10,11,12)
• InChIKey: SJBWKAHOQZMJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}carbamate
• IUPAC Traditional name: methyl N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}carbamate
• Synonyms: methyl 4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamate hydrochloride

Database IDs

• PubChem SID: 162107021
• PubChem CID: 43593394

CALCULATED PROPERTIES

• Acid pKa: 12.12089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5582495
• LogD (pH = 7.4): 0.17613
• Log P: 0.93379027
• Molar Refractivity: 52.9902 cm^3
• Polarizability: 20.033133 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.431

Product Information

• Purity: 95+%
• Salt Data: HCl